2,2-dimethyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]oxane-4-carboxamide

• ChemBase ID: 473919
• Molecular Formular: C26H37N5O3
• Molecular Mass: 467.60368
• Monoisotopic Mass: 467.28964007
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)C3CC(OCC3)(C)C)CC2)ncccn1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C26H37N5O3/c1-26(2)19-22(9-18-34-26)24(32)27-12-4-17-33-23-7-5-21(6-8-23)20-30-13-15-31(16-14-30)25-28-10-3-11-29-25/h3,5-8,10-11,22H,4,9,12-20H2,1-2H3,(H,27,32)
• InChIKey: CMEYYNLYCSKNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]oxane-4-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]oxane-4-carboxamide
• Synonyms: 2,2-dimethyl-N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.698099
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7701401
• LogD (pH = 7.4): 2.2466264
• Log P: 2.4504669
• Molar Refractivity: 134.2895 cm^3
• Polarizability: 51.38284 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -4.8
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 9